Gaussian 09 GINC-KIMIK2022 CBGUSER 000175056 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,15,14,12,13,4,5,10,7,8,11,3,9,6,2,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:31OO1CCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s1;s7;;s8s9;s9;s8;s11s12;s9;s11;s14;s15s16;s3;s4;s4;s5;s5;s7;s7;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21371.inp" -scrdir="/scratch/" chk=000175056.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000175056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 4 5 5 7 7 7 8 8 9 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 6 7 6 4 5 6 18 5 19 20 21 22 8 23 24 10 12 10 11 14 25 13 15 13 26 27 16 28 17 29 17 30 31 1.3649 1.4222 1.2226 1.4938 1.494 1.4852 1.0849 1.5006 1.0832 1.0833 1.0833 1.0832 1.4918 1.0974 1.0975 1.395 1.3918 1.4044 1.4152 1.4044 1.0889 1.4044 1.4045 1.3951 1.0869 1.088 1.3952 1.088 1.3951 1.088 1.3915 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 4 4 5 5 6 3 3 5 5 19 3 3 4 4 21 1 1 2 1 1 1 8 8 23 7 7 10 10 10 11 8 8 9 9 9 13 8 8 13 11 11 12 9 9 16 11 11 17 14 14 17 15 15 16 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 6 18 6 18 18 19 20 19 20 20 21 22 21 22 22 2 3 3 8 23 24 23 24 24 10 12 12 11 14 14 9 25 25 13 15 15 13 26 26 12 27 27 16 28 28 17 29 29 17 30 30 16 31 31 115.7363 118.6364 117.3731 118.6672 116.514 114.7193 119.213 117.7834 117.4522 117.7381 114.266 117.8414 118.9935 117.7085 117.5788 114.3148 126.6143 111.7986 121.5871 109.3851 109.7856 109.7823 110.1799 110.1677 107.5187 120.0064 119.9636 120.03 119.2752 121.4522 119.2726 120.6935 119.4966 119.8098 119.2679 119.275 121.4571 120.0546 120.714 119.2313 120.6788 120.5272 118.7939 120.6802 120.5451 118.7746 120.6753 120.5342 118.7905 120.0466 119.9434 120.01 120.0504 119.9424 120.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 7 7 6 6 6 6 6 18 18 6 6 18 18 4 4 5 5 18 18 19 19 20 20 1 1 23 23 24 24 7 7 12 12 7 7 10 10 11 11 14 14 10 10 14 14 10 10 11 11 9 9 15 15 9 9 13 13 8 8 26 26 9 9 28 28 11 11 29 29 14 14 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 6 6 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 8 8 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 2 3 8 23 24 19 20 19 20 21 22 21 22 1 2 1 2 1 2 21 22 21 22 10 12 10 12 10 12 9 25 9 25 13 26 13 26 8 25 8 25 13 15 13 15 16 28 16 28 12 27 12 27 17 29 17 29 11 27 11 27 17 30 17 30 16 31 16 31 15 31 15 31 -0.0035 179.9754 179.9996 58.9872 -59.0051 1.9047 -143.8701 146.9139 1.1391 143.9865 -1.6081 0.3404 -145.2542 55.1363 -124.8835 124.9618 -55.058 -90.7659 89.2143 -142.7128 0.3241 0.0789 143.1158 -89.9753 90.004 30.7974 -149.2233 149.2637 -30.757 -179.9975 0.1385 0.0232 -179.8408 -179.9807 -0.123 -0.0014 179.8563 -0.0393 179.8243 -179.9893 -0.1257 0.0336 179.9985 179.9847 -0.0503 179.9984 -0.0252 0.0484 -179.9752 -0.0125 -179.98 -179.9766 0.0559 0.016 -179.9777 179.9801 -0.0135 -0.0038 179.9643 -179.8636 0.1045 -0.0112 179.9835 -179.988 0.0066 0.0215 179.9964 -179.9848 -0.0098 -0.0241 -179.999 179.9813 0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 171 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7454 LenP2D= 24512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.74D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.00472 0.01050 0.01681 0.01986 0.01996 0.02000 0.02077 0.02088 0.02092 0.02093 0.02100 0.02106 0.02151 0.02166 0.02169 0.02181 0.02189 0.02301 0.02742 0.03154 0.03274 0.03522 0.03768 0.03942 0.04406 0.06382 0.07613 0.08943 0.10870 0.11420 0.12230 0.12877 0.15057 0.15880 0.15948 0.15997 0.15999 0.16000 0.16014 0.16229 0.17022 0.17446 0.21372 0.22001 0.22215 0.22685 0.22848 0.23616 0.24247 0.24568 0.24877 0.26351 0.27642 0.28476 0.29816 0.31938 0.33725 0.34208 0.34916 0.34999 0.35042 0.35045 0.35177 0.35237 0.35250 0.35261 0.35538 0.35592 0.35616 0.35680 0.36787 0.37498 0.39287 0.41240 0.41848 0.43664 0.44045 0.45060 0.45414 0.45756 0.45792 0.46150 0.49232 0.51750 0.66682 0.97047 RFO step: Lambda=-3.93398594D-07. 1 2 3 0.00203804 0.00000338 0.00000000 0.00000196 0.00000118 0.00000118 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.64409 2.85242 2.37744 2.92818 2.92858 2.80795 2.06226 2.87102 2.06579 2.06561 2.06565 2.06557 2.85653 2.08094 2.08645 2.64430 2.71803 2.70857 2.73901 2.71089 2.07479 2.71216 2.70958 2.63355 2.06992 2.07227 2.63976 2.07264 2.64000 2.07240 2.70611 2.07022 2.07037 2.03328 2.04921 2.06658 2.04692 2.06445 2.01044 2.02581 2.03652 2.04958 2.07774 2.01918 2.03584 2.02518 2.07873 2.05086 2.01850 2.15717 1.92998 2.19603 1.94779 1.79787 1.87790 1.95128 1.94928 1.93301 2.10724 2.09191 2.08399 2.07536 2.13130 2.07652 2.11853 2.09206 2.07259 2.07283 2.07727 2.13308 2.10333 2.06972 2.11012 2.11232 2.07363 2.09723 2.10738 2.07557 2.10024 2.10734 2.07512 2.10073 2.09892 2.09786 2.08641 2.09893 2.09804 2.08622 -0.00357 3.14137 -1.61584 2.57131 0.52836 -0.02550 -2.50066 2.51646 0.04130 2.49539 0.02333 -0.03908 -2.51114 2.56008 -0.57806 -2.55388 0.59116 -0.00088 -3.13902 -2.58239 0.00140 -0.00135 2.58244 -1.72512 1.42586 0.27818 -2.85403 2.45518 -0.67703 -3.13675 0.00842 -0.00450 3.14068 3.13857 -0.00881 0.00623 -3.14115 0.00103 3.13908 3.14001 -0.00512 0.00081 3.13977 -3.13826 0.00071 -3.14038 0.00254 -0.00140 3.14152 0.00094 3.13648 -3.13794 -0.00240 0.00019 -3.14137 3.13906 -0.00250 -0.00447 -3.13992 -3.14013 0.00760 0.00118 -3.14076 3.14143 -0.00051 -0.00043 3.14150 3.14113 -0.00013 -0.00026 3.14100 -3.14150 -0.00024 0.00003 0.00025 -0.00010 0.00000 0.00004 0.00006 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00010 -0.00002 0.00001 0.00011 -0.00009 0.00000 0.00005 0.00003 0.00000 -0.00003 0.00002 0.00006 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00017 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00006 0.00001 -0.00006 0.00004 -0.00004 0.00001 0.00000 0.00002 -0.00003 -0.00004 0.00007 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00008 -0.00007 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00005 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00011 -0.00015 -0.00044 -0.00001 0.00013 0.00001 0.00010 -0.00001 0.00003 -0.00002 0.00001 -0.00005 0.00012 -0.00010 0.00013 -0.00007 0.00005 -0.00002 0.00007 0.00003 0.00002 0.00004 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00009 0.00000 0.00001 0.00005 0.00024 0.00032 0.00027 -0.00020 -0.00042 0.00018 0.00010 -0.00009 -0.00011 -0.00005 -0.00020 0.00014 -0.00001 0.00005 0.00008 -0.00001 -0.00003 0.00003 -0.00035 0.00077 -0.00002 0.00024 -0.00011 -0.00050 -0.00033 0.00039 -0.00007 0.00001 -0.00002 0.00001 0.00000 0.00005 -0.00006 -0.00001 0.00006 -0.00005 0.00007 0.00003 -0.00010 -0.00001 0.00001 -0.00001 -0.00006 0.00001 0.00005 -0.00007 0.00002 0.00005 0.00003 0.00005 -0.00008 0.00003 0.00003 -0.00006 0.00122 0.00125 -0.00284 -0.00341 -0.00320 0.00042 0.00011 0.00052 0.00020 -0.00021 -0.00027 0.00052 0.00047 0.00247 0.00249 0.00279 0.00281 0.00213 0.00216 -0.00004 0.00021 -0.00052 -0.00027 -0.00051 -0.00036 0.00038 0.00053 -0.00019 -0.00003 0.00021 0.00024 0.00006 0.00009 -0.00043 -0.00035 -0.00028 -0.00020 0.00029 0.00026 0.00015 0.00012 -0.00042 -0.00024 -0.00028 -0.00011 0.00021 0.00012 0.00007 -0.00003 0.00021 0.00004 0.00003 -0.00015 0.00009 0.00002 0.00027 0.00020 0.00014 0.00032 0.00005 0.00023 -0.00001 -0.00004 0.00009 0.00005 -0.00003 -0.00005 0.00004 0.00002 -0.00001 0.00001 0.00002 0.00004 -0.00009 0.00058 0.00000 0.00009 0.00023 0.00009 0.00003 0.00005 -0.00002 0.00003 0.00000 0.00002 0.00017 -0.00019 0.00014 0.00017 -0.00023 -0.00004 0.00011 0.00003 -0.00004 -0.00008 0.00003 0.00011 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00005 -0.00013 -0.00019 0.00000 0.00023 -0.00025 -0.00007 0.00020 0.00011 -0.00005 0.00023 0.00005 0.00004 -0.00027 0.00001 0.00013 0.00003 -0.00016 0.00009 -0.00076 0.00009 0.00011 0.00034 0.00005 0.00014 -0.00010 -0.00004 -0.00004 0.00008 -0.00004 0.00004 -0.00009 0.00005 -0.00002 -0.00001 0.00002 0.00005 0.00012 -0.00018 0.00001 0.00008 -0.00008 0.00003 0.00001 -0.00004 0.00002 0.00003 -0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00012 -0.00050 -0.00083 -0.00055 -0.00029 -0.00059 -0.00004 -0.00041 0.00013 0.00004 -0.00037 -0.00012 -0.00053 0.00279 0.00240 0.00266 0.00227 0.00274 0.00235 -0.00011 -0.00053 0.00036 -0.00006 0.00183 0.00161 0.00101 0.00079 0.00142 0.00120 -0.00040 -0.00044 -0.00018 -0.00022 0.00043 -0.00022 0.00021 -0.00044 -0.00005 -0.00001 0.00008 0.00011 0.00025 0.00018 0.00012 0.00005 -0.00020 -0.00001 -0.00008 0.00012 -0.00022 0.00034 -0.00015 0.00041 -0.00008 0.00001 -0.00016 -0.00006 -0.00001 -0.00058 0.00066 0.00009 0.00012 0.00012 -0.00007 -0.00008 0.00013 0.00006 0.00004 -0.00004 -0.00015 -0.00008 -0.00015 -0.00008 0.00001 0.00047 -0.00016 -0.00035 0.00022 0.00023 0.00004 0.00015 -0.00003 0.00006 -0.00001 0.00003 0.00011 -0.00007 0.00004 0.00029 -0.00031 0.00001 0.00010 0.00010 -0.00001 -0.00006 0.00008 0.00011 0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00009 0.00001 0.00002 0.00007 0.00019 0.00019 0.00008 -0.00020 -0.00018 -0.00007 0.00003 0.00011 0.00000 -0.00009 0.00003 0.00019 0.00003 -0.00022 0.00009 0.00013 0.00001 -0.00013 -0.00026 0.00001 0.00008 0.00035 0.00024 -0.00045 -0.00019 0.00030 -0.00011 -0.00003 0.00006 -0.00003 0.00004 -0.00004 0.00000 -0.00003 0.00005 -0.00002 0.00012 0.00015 -0.00028 0.00001 0.00009 -0.00009 -0.00003 0.00002 0.00001 -0.00005 0.00005 0.00000 0.00004 0.00003 -0.00006 0.00002 0.00002 -0.00005 0.00110 0.00075 -0.00367 -0.00396 -0.00349 -0.00016 0.00007 0.00011 0.00033 -0.00018 -0.00064 0.00040 -0.00006 0.00525 0.00489 0.00544 0.00508 0.00487 0.00451 -0.00015 -0.00032 -0.00016 -0.00033 0.00132 0.00125 0.00138 0.00131 0.00124 0.00117 -0.00019 -0.00020 -0.00012 -0.00013 0.00000 -0.00057 -0.00007 -0.00063 0.00024 0.00025 0.00023 0.00023 -0.00018 -0.00007 -0.00016 -0.00005 0.00001 0.00011 -0.00001 0.00009 -0.00001 0.00038 -0.00012 0.00026 0.00000 0.00003 0.00012 0.00014 0.00013 -0.00026 0.00071 0.00032 0.00011 0.00008 0.00001 -0.00002 0.00010 0.00001 0.00008 -0.00001 -0.00016 -0.00007 -0.00013 -0.00003 2.64411 2.85289 2.37729 2.92783 2.92880 2.80817 2.06230 2.87116 2.06576 2.06566 2.06564 2.06560 2.85664 2.08086 2.08649 2.64459 2.71773 2.70858 2.73910 2.71099 2.07478 2.71210 2.70965 2.63366 2.06997 2.07226 2.63977 2.07263 2.64000 2.07239 2.70621 2.07024 2.07039 2.03335 2.04940 2.06676 2.04700 2.06425 2.01025 2.02574 2.03655 2.04968 2.07774 2.01909 2.03586 2.02537 2.07876 2.05064 2.01858 2.15729 1.92999 2.19590 1.94753 1.79788 1.87797 1.95163 1.94952 1.93256 2.10706 2.09221 2.08388 2.07533 2.13136 2.07649 2.11857 2.09202 2.07259 2.07280 2.07732 2.13306 2.10345 2.06987 2.10984 2.11232 2.07371 2.09713 2.10735 2.07559 2.10025 2.10729 2.07517 2.10073 2.09896 2.09789 2.08634 2.09896 2.09806 2.08617 -0.00247 -3.14106 -1.61951 2.56735 0.52487 -0.02567 -2.50060 2.51657 0.04164 2.49521 0.02269 -0.03868 -2.51120 2.56533 -0.57317 -2.54844 0.59624 0.00399 -3.13451 -2.58254 0.00108 -0.00151 2.58211 -1.72380 1.42710 0.27956 -2.85272 2.45642 -0.67586 -3.13694 0.00822 -0.00462 3.14055 3.13857 -0.00938 0.00617 3.14140 0.00128 3.13933 3.14024 -0.00489 0.00063 3.13971 -3.13842 0.00066 -3.14037 0.00265 -0.00141 -3.14157 0.00093 3.13686 -3.13806 -0.00214 0.00019 -3.14134 3.13918 -0.00236 -0.00434 -3.14019 -3.13942 0.00792 0.00130 -3.14068 3.14144 -0.00054 -0.00033 3.14151 3.14121 -0.00015 -0.00042 3.14094 3.14155 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000035 0.008521 0.002039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.124106e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 4 5 5 7 7 7 8 8 9 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 6 7 6 4 5 6 18 5 19 20 21 22 8 23 24 10 12 10 11 14 25 13 15 13 26 27 16 28 17 29 17 30 31 1.3992 1.5094 1.2581 1.5495 1.5497 1.4859 1.0913 1.5193 1.0932 1.0931 1.0931 1.0931 1.5116 1.1012 1.1041 1.3993 1.4383 1.4333 1.4494 1.4345 1.0979 1.4352 1.4338 1.3936 1.0954 1.0966 1.3969 1.0968 1.397 1.0967 1.432 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 4 4 5 5 6 3 3 5 5 19 3 3 4 4 21 1 1 2 1 1 1 8 8 23 7 7 10 10 10 11 8 8 9 9 9 13 8 8 13 11 11 12 9 9 16 11 11 17 14 14 17 15 15 16 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 6 18 6 18 18 19 20 19 20 20 21 22 21 22 22 2 3 3 8 23 24 23 24 24 10 12 12 11 14 14 9 25 25 13 15 15 13 26 26 12 27 27 16 28 28 17 29 29 17 30 30 16 31 31 116.4982 117.411 118.4062 117.2799 118.2843 115.1895 116.0702 116.6838 117.432 119.0459 115.6905 116.6448 116.0345 119.1024 117.5054 115.6514 123.5966 110.5797 125.8234 111.6 103.0106 107.5956 111.7999 111.6855 110.7532 120.7361 119.8577 119.404 118.9095 122.1143 118.976 121.3828 119.8664 118.7505 118.7642 119.0189 122.2167 120.5118 118.5862 120.9011 121.0268 118.8101 120.1622 120.744 118.9213 120.3347 120.7417 118.8955 120.3628 120.2593 120.1984 119.5423 120.26 120.2086 119.5314 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 7 7 6 6 6 6 6 18 18 6 6 18 18 4 4 5 5 18 18 19 19 20 20 1 1 23 23 24 24 7 7 12 12 7 7 10 10 11 11 14 14 10 10 14 14 10 10 11 11 9 9 15 15 9 9 13 13 8 8 26 26 9 9 28 28 11 11 29 29 14 14 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 6 6 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 8 8 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 2 3 8 23 24 19 20 19 20 21 22 21 22 1 2 1 2 1 2 21 22 21 22 10 12 10 12 10 12 9 25 9 25 13 26 13 26 8 25 8 25 13 15 13 15 16 28 16 28 12 27 12 27 17 29 17 29 11 27 11 27 17 30 17 30 16 31 16 31 15 31 15 -0.2047 -180.0125 -92.5806 147.3251 30.2726 -1.4612 -143.2774 144.1827 2.3665 142.9752 1.3365 -2.2391 -143.8778 146.6819 -33.1206 -146.3265 33.8709 -0.0503 -179.8529 -147.9599 0.0803 -0.0773 147.9629 -98.842 81.6955 15.9386 -163.5239 140.6716 -38.7909 -179.7227 0.4826 -0.2578 179.9475 179.827 -0.505 0.3572 180.0252 0.0591 179.8561 179.9095 -0.2935 0.0463 179.8958 -179.8089 0.0406 -179.9306 0.1456 -0.0802 -180.0041 0.0538 179.707 -179.7907 -0.1375 0.0109 -179.9871 179.855 -0.143 -0.2559 -179.9044 -179.9162 0.4353 0.0678 -179.9523 179.9905 -0.0295 -0.0245 179.9946 179.9734 -0.0075 -0.0148 179.9663 180.0051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,15,14,12,13,4,5,10,7,8,11,3,9,6,2,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:31OO1CCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s1;s7;;s8s9;s9;s8;s11s12;s9;s11;s14;s15s16;s3;s4;s4;s5;s5;s7;s7;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312667 0.000000 2.361044 2.367066 0.000000 2.959484 3.526977 1.493764 0.000000 3.544813 3.052518 1.493953 1.500571 0.000000 1.364924 1.222621 1.485231 2.561983 2.562554 0.000000 1.422242 2.728228 3.673955 4.309092 4.761386 2.360443 0.000000 2.378368 4.196499 4.728578 5.083632 5.853357 3.640453 1.491784 0.000000 4.453004 6.402294 6.625531 6.520059 7.550769 5.755693 3.796688 2.432744 0.000000 3.215782 5.034995 5.430332 5.443487 6.330221 4.453096 2.500558 1.394977 1.404379 0.000000 4.957355 6.987968 7.149714 7.184475 8.256015 6.308069 4.300504 2.808720 1.415248 2.432910 0.000000 3.213124 5.032158 5.427869 5.899127 6.725048 4.450440 2.497285 1.391783 2.808359 2.413770 2.432716 0.000000 4.437777 6.387725 6.612037 6.897634 7.876580 5.741172 3.780219 2.414184 2.432851 2.788608 1.404418 1.395110 0.000000 5.531481 7.409762 7.561888 7.241205 8.307821 6.770880 4.950417 3.723802 1.404400 2.450076 2.432895 4.212688 3.712081 0.000000 6.320840 8.388082 8.450896 8.389656 9.539102 7.679818 5.704899 4.213122 2.432988 3.712194 1.404474 3.723948 2.450233 2.788741 0.000000 6.773707 8.735029 8.795289 8.433907 9.578728 8.057038 6.202835 4.865457 2.432768 3.723872 2.808500 5.060444 4.212845 1.395168 2.413954 0.000000 7.109972 9.165830 9.190285 8.949282 10.134998 8.454002 6.518144 5.060656 2.808509 4.212818 2.432753 4.865410 3.723943 2.413927 1.395146 1.391540 0.000000 2.931297 2.946287 1.084913 2.213283 2.203643 2.174992 4.219580 5.202397 7.181832 6.063096 7.521384 5.654757 6.826535 8.211775 8.790845 9.379601 9.637992 0.000000 2.820192 3.712436 2.232481 1.083178 2.218924 2.757818 4.004037 4.627799 5.790807 4.739170 6.605484 5.599067 6.508661 6.378722 7.784344 7.590694 8.219105 3.115281 0.000000 3.719146 4.482265 2.216657 1.083334 2.222285 3.461659 5.114457 5.719514 7.000910 6.066446 7.558351 6.379400 7.266305 7.695855 8.673505 8.789063 9.232286 2.497641 1.819725 0.000000 4.494560 3.857077 2.217427 2.221896 1.083266 3.462960 5.746480 6.840508 8.559286 7.366027 9.208385 7.624729 8.774236 9.324827 10.473196 10.569855 11.093601 2.484229 3.094934 2.508477 0.000000 3.778145 2.924346 2.230278 2.220410 1.083243 2.754747 4.778602 5.950709 7.594503 6.311322 8.436128 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13235 0.85926 0.95334 0.87171 1.02069 1.22793 1.20199 0.14945 0.41166 0.38212 1.13249 0.85919 0.97641 0.83734 1.25862 1.05247 1.08654 0.40529 0.33356 0.26816 1.17409 0.81423 0.73660 0.50209 0.92278 0.85914 0.93023 0.10750 0.02947 0.16101 1.17416 0.81440 0.73636 0.56801 0.90196 0.86755 0.94031 0.14350 0.11274 0.23328 1.17417 0.81441 0.73634 0.56927 0.88291 0.88585 0.94035 0.13719 0.14494 0.22020 1.17455 0.81394 0.80949 0.21929 0.82410 0.79546 0.86271 0.05909 0.13255 0.09538 1.17425 0.81409 0.74203 0.67840 0.84890 0.93265 0.87258 0.06222 0.19145 0.13344 1.17430 0.81390 0.75550 0.36255 0.89892 0.89029 0.83584 -0.14086 -0.13103 0.03047 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-98.6376 -4.0774 -6.2002 -7.7751 0.0365 2.5940 -2.6306 -4.0774 -6.2002 -7.7751 83.0153 -14.5245 1.6512 17.8043 41.9687 67.4634 2.6931 1.5159 1.6128 -4.7825 -6339.0697 -887.4915 -453.6454 -46.7644 -142.4047 64.7093 -27.1359 -14.4569 1.2760 -1239.5175 -1182.8491 -210.0987 -89.0017 -13.2024 -24.3377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,15,14,12,13,4,5,10,7,8,11,3,9,6,2,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:31OO1CCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s1;s7;;s8s9;s9;s8;s11s12;s9;s11;s14;s15s16;s3;s4;s4;s5;s5;s7;s7;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342783 0.000000 2.372185 2.445191 0.000000 3.723079 3.033166 1.549527 0.000000 3.720417 3.033871 1.549736 1.519278 0.000000 1.399193 1.258088 1.485901 2.594011 2.592385 0.000000 1.509434 2.785336 3.775194 4.998646 4.995556 2.474013 0.000000 2.498649 3.467951 4.549158 5.882847 5.505122 3.307394 1.511612 0.000000 4.665774 5.796642 6.567628 8.014874 7.364765 5.559235 3.857631 2.470087 0.000000 3.417174 4.811531 5.534129 6.976969 6.535867 4.467288 2.530833 1.399303 1.433315 0.000000 5.128470 5.697032 6.736259 8.076379 7.269018 5.701927 4.375154 2.863659 1.449420 2.482706 0.000000 3.281298 3.306432 4.794185 5.973105 5.384342 3.546395 2.553149 1.438322 2.852030 2.450122 2.462498 0.000000 4.528758 4.569351 5.914433 7.111414 6.320416 4.802810 3.835236 2.458927 2.482478 2.832960 1.435215 1.393613 0.000000 5.801506 7.161048 7.722661 9.219551 8.558967 6.815617 5.040205 3.789426 1.434540 2.509668 2.484609 4.286310 3.788517 0.000000 6.520996 7.001565 8.000971 9.322864 8.395756 7.041661 5.808804 4.297230 2.484562 3.787658 1.433848 3.782803 2.511966 2.839931 0.000000 7.028785 8.198809 8.812040 10.291537 9.498835 7.933853 6.291680 4.931386 2.461310 3.781776 2.851599 5.127061 4.286455 1.396901 2.453289 0.000000 7.339979 8.129110 8.936455 10.338450 9.425201 8.032845 6.617423 5.137069 2.851858 4.284866 2.460789 4.923247 3.783950 2.453170 1.397030 1.432014 0.000000 2.463389 3.353946 1.091301 2.280538 2.279339 2.186129 3.972458 4.742438 6.555075 5.498486 6.911871 5.226879 6.292663 7.566606 8.163852 8.692215 8.960672 0.000000 3.982471 2.742434 2.254968 1.093166 2.243543 2.735020 5.025652 5.979536 8.256968 7.195546 8.243715 5.968850 7.162581 9.535881 9.512163 10.612428 10.601767 3.148358 0.000000 4.420927 4.065877 2.262090 1.093072 2.261762 3.490228 5.775388 6.738548 8.822601 7.744255 8.981923 6.951652 8.091666 9.956960 10.230986 11.059974 11.185464 2.559909 1.850900 0.000000 4.416165 4.066319 2.261841 2.262413 1.093096 3.487501 5.769868 6.171406 7.799464 7.058991 7.720618 6.078873 6.885500 8.897447 8.760349 9.779786 9.717290 2.557384 3.154416 2.581627 0.000000 3.977278 2.743406 2.254646 2.244293 1.093052 2.731717 5.019508 5.346676 7.178194 6.468679 6.879921 4.949135 5.798033 8.448278 7.945876 9.300641 9.074716 3.146125 2.527702 3.154478 1.850425 0.000000 2.058983 3.734294 4.386440 5.607387 5.758924 3.263907 1.101185 2.175754 4.085012 2.659712 4.899758 3.463987 4.621527 5.041344 6.304715 6.385117 6.928057 4.369011 5.679906 6.245371 6.474405 5.925691 0.000000 2.122505 2.391640 3.985545 4.942221 5.099928 2.547110 1.104101 2.176562 4.584075 3.368993 4.883338 2.749594 4.105810 5.838371 6.295061 7.026410 7.222522 4.418947 4.728176 5.784923 6.012188 4.998234 1.814740 0.000000 3.546120 5.325232 5.766969 7.229558 6.935947 4.803524 2.740703 2.166478 2.184884 1.097931 3.473595 3.449193 3.930889 2.735711 4.665630 4.126357 4.922353 5.560531 7.502476 7.884351 7.421463 7.024928 2.421433 3.680406 0.000000 3.271469 2.539327 4.404578 5.370689 4.847334 3.117863 2.737355 2.185459 3.947142 3.431575 3.460593 1.095353 2.170217 5.381539 4.678696 6.200290 5.905810 5.043045 5.221927 6.409256 5.655436 4.285612 3.786831 2.566172 4.340208 0.000000 5.315350 4.931679 6.403690 7.459951 6.574562 5.347841 4.715364 3.455291 3.472890 3.929552 2.186156 2.163424 1.096599 4.666633 2.739729 4.925002 4.130323 6.896952 7.446997 8.482735 7.129689 5.897263 5.585372 4.826558 5.027482 2.507149 0.000000 5.876540 7.513310 7.889527 9.410153 8.866704 7.038491 5.146466 4.132863 2.186931 2.738727 3.475265 4.924256 4.665767 1.096792 3.936723 2.168380 3.451061 7.610600 9.767138 10.064452 9.186591 8.879698 4.917578 6.020592 2.505579 5.999635 5.621337 0.000000 7.088300 7.241650 8.366533 9.588732 8.585652 7.422160 6.423387 4.935047 3.474828 4.664931 2.185922 4.128376 2.740726 3.936596 1.096666 3.451235 2.168689 8.635509 9.725838 10.540214 8.950099 8.015603 7.041492 6.786875 5.620627 4.843435 2.510487 5.033387 0.000000 7.920313 9.219253 9.721285 11.225414 10.441015 8.892518 7.202761 5.908568 3.455528 4.672103 3.947035 6.198199 5.381959 2.165868 3.438970 1.095515 2.190400 9.523487 11.586345 11.950389 10.672819 10.292892 7.188629 7.975907 4.833465 7.278346 6.002750 2.501876 4.348265 0.000000 8.401108 9.110506 9.918740 11.300999 10.323514 9.047268 7.697974 6.208528 3.947371 5.380444 3.455099 5.901337 4.674639 3.438838 2.166156 2.190344 1.095592 9.950620 11.569411 12.153783 10.572442 9.933031 8.022398 8.277641 5.999951 6.835360 4.838399 4.347955 2.502612 2.512192 0.000000 1.2710951 0.1940320 0.1868003 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7453 LenP2D= 24490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.88D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.145917123724 -729.162382753848 -0.016465630123 -729.328005595417 -0.165622841569 -728.840521792178 0.487483803239 -729.401636554022 -0.561114761845 -729.442366346658 -0.040729792636 -729.444295313890 -0.001928967232 -729.444331198453 -0.000035884563 -729.444343793584 -0.000012595131 -729.444346211939 -0.000002418355 -729.444452631785 -0.000106419845 -729.444452712314 -0.000000080530 -729.444452794286 -0.000000081971 -729.444452905324 -0.000000111038 -729.444452911641 -0.000000006317 -729.444452911971 -0.000000000331 -729.444452912025 -0.000000000053 -729.444452912032 -0.000000000007 -729.444452912 18 7.270746556650e+02 -3.858444369696e+03 1.322365341608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 983040000 MDV= 788826850 LenX= 788826850 LenY= 788787205 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.02762571e-01 3.46532901e-01 4.82265895e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003111049 0.013807298 0.021987049 -0.005415258 -0.027664461 -0.043172438 0.009691496 -0.014784524 0.006807719 0.011252115 0.022412046 0.015697776 -0.023709599 0.009956342 -0.010875600 -0.017988877 0.017938543 0.031746666 0.021125502 -0.017747877 -0.024537257 -0.010216310 0.018853105 -0.015599119 -0.005750817 0.008556973 -0.007420265 -0.015271881 -0.005077936 -0.003094213 0.005651705 -0.008056616 0.007821278 0.018524876 -0.015946992 0.018242708 -0.015842342 -0.016718805 0.005574791 0.015091725 0.016808809 -0.005753436 0.022017890 0.004811140 0.005172054 -0.011842345 0.017301084 -0.016500264 0.009933322 -0.018454827 0.016586023 0.000064923 -0.005561423 0.004784396 0.006819022 0.001030821 -0.001918982 0.001306438 0.003480452 0.006447750 -0.007002835 -0.000249516 0.001361500 -0.001633601 -0.000732099 -0.007076282 -0.003278555 0.001508737 -0.005695168 -0.003709425 -0.005561705 -0.001422341 -0.001585358 0.003897637 -0.003568663 -0.004528385 -0.004323142 0.001119345 0.004450547 -0.002531443 0.003316806 -0.004405840 0.002643687 -0.003500808 0.000184370 -0.005067486 0.003528353 0.003141284 0.005121412 -0.002220162 0.006037263 0.000350765 0.002160784 0.043172438 0.012393142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.474396757321 -729.474510065902 -0.000113308581 -729.474507326291 0.000002739611 -729.474518699459 -0.000011373167 -729.474518531387 0.000000168072 -729.474519012988 -0.000000481601 -729.474519110597 -0.000000097609 -729.474519157774 -0.000000047177 -729.474519159127 -0.000000001353 -729.474519159309 -0.000000000182 -729.474519159341 -0.000000000032 -729.474519159311 0.000000000030 -729.474519159 12 7.258211749653e+02 -3.845300719139e+03 1.316762283438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 983040000 MDV= 788826850 LenX= 788826850 LenY= 788787205 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802175 -18.755189 -10.026150 -9.955966 -9.926288 -9.919616 -9.919152 -9.918845 -9.914162 -9.913955 -9.910559 -9.910221 -9.909953 -9.909351 -9.908783 -9.907540 -9.904715 -1.000050 -0.923993 -0.797920 -0.794486 -0.753637 -0.707944 -0.693591 -0.660288 -0.642762 -0.591158 -0.564872 -0.547217 -0.542470 -0.541329 -0.492033 -0.474761 -0.464386 -0.457709 -0.444435 -0.433531 -0.406418 -0.403442 -0.401207 -0.394129 -0.377545 -0.371877 -0.365642 -0.357544 -0.350481 -0.346464 -0.330824 -0.326670 -0.307590 -0.304047 -0.292100 -0.287357 -0.275795 -0.263990 -0.258891 -0.252583 -0.229500 -0.221641 -0.197832 -0.074041 -0.049910 -0.043537 -0.013481 0.030150 0.075887 0.085938 0.093066 0.097213 0.102933 0.106664 0.109952 0.111371 0.115405 0.120582 0.129716 0.131305 0.137726 0.151886 0.161519 0.168966 0.185421 0.197771 0.205227 0.206847 0.215538 0.218870 0.225253 0.239298 0.239975 0.245903 0.254241 0.263684 0.266960 0.271086 0.279661 0.281470 0.284668 0.286650 0.295936 0.301083 0.315957 0.320115 0.332941 0.339052 0.348547 0.354046 0.356368 0.365907 0.369417 0.370601 0.373096 0.377263 0.385046 0.394683 0.398329 0.402153 0.411734 0.414198 0.419842 0.425755 0.432258 0.438350 0.440249 0.455404 0.463967 0.466048 0.480630 0.497670 0.499484 0.526939 0.549612 0.555705 0.566852 0.580101 0.588277 0.627506 0.639941 0.647342 0.680306 0.699281 0.723544 0.731022 0.753518 0.767590 0.788059 0.807668 0.819731 0.835676 0.839803 0.881180 0.903964 0.920882 0.923017 0.931220 0.951252 0.961315 0.978023 0.978339 1.005440 1.030909 1.052809 1.055170 1.094440 1.111848 1.114468 1.135488 1.143409 1.160229 1.180944 1.220542 1.231256 1.257457 1.265568 1.291503 1.317290 1.376082 1.438273 1.468968 1.696373 1.763722 22.270489 22.347920 22.463895 22.520457 22.540278 22.567024 22.582012 22.599698 22.616413 22.626703 22.680907 22.690433 22.744075 22.763168 22.791297 41.520652 41.558533 29.115642 29.117121 15.957645 15.957687 15.956165 15.953778 15.953518 15.955055 15.958067 15.957234 15.953421 15.955873 15.955369 15.954905 15.954702 15.954117 15.954291 2.477346 2.798833 1.487087 1.499365 1.527090 1.593026 1.614410 1.646027 1.690968 1.650182 1.505336 1.335339 1.586316 1.322619 1.714704 1.137404 1.058883 1.440946 1.241508 1.268617 1.595893 1.383163 1.696116 1.467292 1.351347 1.295000 1.452952 1.397964 0.960357 1.440456 1.236691 1.280313 1.776387 1.539242 1.339862 1.369549 1.373944 1.476154 1.173616 2.256017 2.226204 1.429026 1.232446 1.428052 1.636010 2.106948 1.401466 1.811814 1.862975 1.184407 1.261722 1.142341 1.181463 1.237171 1.351315 1.372366 1.378868 1.398377 1.287279 1.285203 1.226163 1.207533 1.418417 1.339334 1.466500 1.638396 1.547013 1.319566 1.266808 1.027028 1.154140 1.168995 1.609663 1.436866 1.210334 1.345393 1.290436 1.637997 1.462045 0.861862 1.069494 1.661392 1.709811 1.363877 1.477801 1.782659 1.595500 1.708078 1.896519 1.910470 1.627792 1.774106 1.483026 1.716587 2.027745 2.256457 1.753901 1.685890 1.670202 2.034932 2.348859 2.195719 2.025988 1.904747 2.204108 1.895542 1.936204 2.005224 1.763633 1.922065 1.954138 2.369639 2.500940 2.126207 1.863577 1.754431 2.519600 2.316760 2.024056 2.018270 3.098423 2.223458 3.035391 2.528533 2.500562 2.449450 2.398339 2.202083 2.291867 2.341053 2.674660 2.831353 2.449197 2.675033 2.897509 2.977863 2.935951 2.898332 2.860083 2.912999 2.972165 2.932231 2.925972 3.020695 2.832814 2.978311 2.792963 2.641468 2.721538 2.637684 2.840802 2.550409 2.787335 2.846390 2.805947 2.835863 2.848998 2.749835 2.759052 2.872300 2.875549 2.904586 5.123181 5.290650 57.411841 57.414556 57.408252 57.410203 57.410697 57.400601 57.404269 57.378497 57.391356 57.384487 57.401285 57.403855 57.399813 57.388323 57.378300 105.848227 105.841098 7.258211749653D+02 PT5360.300S 2017-09-22T13:07:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.210493 -0.210059 -0.237155 -0.492273 -0.505631 0.213444 -0.450013 0.510124 0.392707 -0.596203 0.398959 -0.433350 -0.429829 -0.433727 -0.419556 -0.249907 -0.246728 0.272395 0.243688 0.244643 0.249243 0.248235 0.226764 0.226906 0.245910 0.242876 0.241508 0.243695 0.243268 0.235411 0.235149 0.00000 -9.91962 -9.91915 -9.91884 -9.91416 -9.91395 -9.91056 -9.91022 -9.90995 -9.90935 -9.90878 -9.90754 -9.90471 -1.00005 -0.92399 -0.79792 -0.79449 -0.75364 -0.70794 -0.69359 -0.66029 -0.64276 -0.59116 -0.56487 -0.54722 -0.54247 -0.54133 -0.49203 -0.47476 -0.46439 -0.45771 -0.44444 -0.43353 -0.40642 -0.40344 -0.40121 -0.39413 -0.37754 -0.37188 -0.36564 -0.35754 -0.35048 -0.34646 -0.33082 -0.32667 -0.30759 -0.30405 -0.29210 -0.28736 -0.27579 -0.26399 -0.25889 -0.25258 -0.22950 -0.22164 -0.19783 -0.07404 -0.04991 -0.04354 -0.01348 0.03015 0.07589 0.08594 0.09307 0.09721 0.10293 0.10666 0.10995 0.11137 0.11540 0.12058 0.12972 0.13131 0.13773 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H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13245 0.85921 0.95487 0.90229 1.07845 1.18175 1.14022 0.28720 0.37319 0.34812 1.13251 0.85918 0.97251 0.85878 1.19953 1.04464 1.13759 0.43639 0.21647 0.41862 1.17420 0.81424 0.73440 0.56877 0.85920 0.93127 0.87612 0.07132 0.20229 0.09484 1.17426 0.81439 0.73885 0.59075 0.83035 0.94837 0.88946 0.10213 0.22789 0.15362 1.17426 0.81439 0.73906 0.59068 0.88251 0.94607 0.83930 0.15862 0.22444 0.09740 1.17467 0.81399 0.81145 0.20988 0.79532 0.86020 0.77921 0.07564 0.05902 0.10553 1.17439 0.81406 0.74152 0.72147 0.82397 0.93123 0.84056 0.08502 0.21882 0.14401 1.17438 0.81401 0.75639 0.37610 0.89205 0.87206 0.82771 -0.12822 -0.12849 0.04947 1.17435 0.81382 0.75530 0.44380 0.91137 0.86727 0.82831 -0.04019 -0.12993 0.00812 1.17437 0.81391 0.75038 0.58769 0.90806 0.87715 0.82929 0.17493 0.24127 0.24693 1.17436 0.81384 0.75656 0.44921 0.91180 0.86581 0.82612 -0.04722 -0.13684 0.00214 1.17439 0.81400 0.75202 0.57690 0.93409 0.86441 0.81325 0.14221 0.14738 0.15648 1.17438 0.81399 0.75183 0.55707 0.90470 0.87713 0.83211 0.08544 0.18888 0.23825 1.17438 0.81402 0.75334 0.54828 0.90267 0.87630 0.83262 0.08439 0.20318 0.22627 1.17438 0.81402 0.75338 0.54623 0.90180 0.88208 0.82799 0.08195 0.21148 0.21463 1.17441 0.81415 0.75446 0.53071 0.92075 0.86593 0.81768 0.12158 0.11145 0.13212 1.17442 0.81415 0.75477 0.53188 0.92214 0.85952 0.82185 0.12436 0.06199 0.17440 0.51234 0.21739 0.50953 0.22935 0.51305 0.23877 0.51295 0.24009 0.50963 0.22997 0.51534 0.25943 0.50777 0.25160 0.51541 0.24348 0.51138 0.21437 0.51546 0.24738 0.51595 0.24566 0.51572 0.24500 0.51599 0.25548 0.51597 0.25573 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.257753 -0.276216 -0.326646 -0.470075 -0.466709 0.315084 -0.495059 0.494552 0.367777 -0.603965 0.384219 -0.375134 -0.423760 -0.415462 -0.407954 -0.243239 -0.239475 0.270277 0.261121 0.248179 0.246966 0.260403 0.225231 0.240634 0.241107 0.274253 0.237158 0.238396 0.239276 0.228521 0.228293 0.00000 1.64120112e-01 5.63653949e-01 1.40656013e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4172 1.4327 0.3575 1.5344 -86.4237 -96.6585 -94.5486 -4.8894 -0.9156 -4.8845 6.1199 -4.1149 -2.0050 -4.8894 -0.9156 -4.8845 11.4577 -27.8552 -1.1074 9.0650 35.0342 35.8340 -8.9441 -8.0551 7.0150 -24.0034 -6013.2602 -604.0172 -674.8655 53.7465 149.7719 117.2662 42.0673 90.2154 53.1152 -1159.4180 -1215.1626 -198.6699 4.0030 7.1075 26.8482 0 -729.4745192 4.178E-9 5.026E-5 4.5499776,-3.0593011,-1.4906764,-3.6351355,-0.6806996,-3.6315196 C01 [X(C15H14O2)] 0.1641201 0.5636539 0.140656 @ -0.000072476 0.000088831 0.000179311 -0.000057821 0.000103153 0.000007692 -0.000035984 0.000012262 -0.000012914 0.000037232 -0.000042184 0.000019719 0.000035779 0.000044917 0.000068456 0.000018898 -0.000089617 -0.000081806 0.000129033 -0.000046832 -0.000157681 -0.000041487 -0.000149945 0.000098815 -0.000024227 0.000049117 -0.000033098 0.000078088 0.000068656 0.000023758 -0.000035166 -0.000047765 0.000027666 -0.000004192 0.000093244 -0.000148459 0.000084240 -0.000019778 0.000025058 0.000008271 0.000011640 -0.000010979 -0.000001279 -0.000019556 0.000018812 0.000007276 0.000010624 0.000002707 0.000007172 -0.000009696 0.000003180 -0.000021643 0.000011392 -0.000011974 -0.000020081 0.000018909 -0.000013974 -0.000029432 0.000000023 -0.000015781 -0.000003439 -0.000010449 0.000003859 -0.000020373 -0.000023475 -0.000009434 -0.000047404 -0.000036152 -0.000013240 -0.000000322 -0.000003793 -0.000011108 -0.000003073 -0.000009404 -0.000006121 0.000009455 -0.000008035 0.000031793 -0.000015595 0.000002049 0.000000758 0.000005702 0.000002901 0.000004991 0.000006340 0.000000664 0.000001497 0.000001873 0.000005008 0.000003017 0.000004637 -0.000006710 0.000005481 212.15929999999992 AuxInfo=1/0/N:17,16,15,14,12,13,4,5,10,7,8,11,3,9,6,2,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:31OO1CCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s1;s7;;s8s9;s9;s8;s11s12;s9;s11;s14;s15s16;s3;s4;s4;s5;s5;s7;s7;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000175056 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,15,14,12,13,4,5,10,7,8,11,3,9,6,2,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:31OO1CCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s1;s7;;s8s9;s9;s8;s11s12;s9;s11;s14;s15s16;s3;s4;s4;s5;s5;s7;s7;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3931.inp" -scrdir="/scratch/" chk=000175056-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000175056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000057 0.077203 0.031092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.624762e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1073.2427364121 198 464 198 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,15,14,12,13,4,5,10,7,8,11,3,9,6,2,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:31OO1CCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s1;s7;;s8s9;s9;s8;s11s12;s9;s11;s14;s15s16;s3;s4;s4;s5;s5;s7;s7;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342783 0.000000 2.372185 2.445190 0.000000 3.723079 3.033165 1.549527 0.000000 3.720417 3.033871 1.549736 1.519277 0.000000 1.399193 1.258088 1.485901 2.594011 2.592385 0.000000 1.509434 2.785336 3.775194 4.998646 4.995556 2.474013 0.000000 2.498649 3.467951 4.549159 5.882848 5.505123 3.307394 1.511613 0.000000 4.665774 5.796642 6.567629 8.014874 7.364766 5.559236 3.857632 2.470088 0.000000 3.417174 4.811531 5.534129 6.976969 6.535868 4.467288 2.530833 1.399303 1.433316 0.000000 5.128470 5.697032 6.736259 8.076379 7.269018 5.701926 4.375155 2.863659 1.449419 2.482706 0.000000 3.281297 3.306431 4.794185 5.973105 5.384342 3.546395 2.553149 1.438322 2.852030 2.450122 2.462498 0.000000 4.528757 4.569351 5.914433 7.111414 6.320416 4.802810 3.835237 2.458927 2.482478 2.832960 1.435215 1.393613 0.000000 5.801505 7.161048 7.722661 9.219551 8.558967 6.815617 5.040205 3.789426 1.434540 2.509668 2.484609 4.286310 3.788517 0.000000 6.520996 7.001566 8.000971 9.322864 8.395756 7.041661 5.808805 4.297231 2.484561 3.787659 1.433848 3.782804 2.511966 2.839932 0.000000 7.028784 8.198808 8.812039 10.291537 9.498835 7.933853 6.291680 4.931386 2.461309 3.781775 2.851599 5.127061 4.286455 1.396901 2.453289 0.000000 7.339979 8.129111 8.936455 10.338450 9.425202 8.032845 6.617424 5.137070 2.851857 4.284866 2.460790 4.923248 3.783950 2.453170 1.397030 1.432014 0.000000 2.463389 3.353946 1.091301 2.280538 2.279339 2.186129 3.972458 4.742439 6.555076 5.498486 6.911872 5.226879 6.292664 7.566606 8.163852 8.692214 8.960672 0.000000 3.982472 2.742434 2.254968 1.093166 2.243543 2.735021 5.025652 5.979537 8.256969 7.195546 8.243715 5.968850 7.162581 9.535881 9.512164 10.612428 10.601767 3.148358 0.000000 4.420927 4.065877 2.262089 1.093072 2.261761 3.490228 5.775388 6.738548 8.822601 7.744254 8.981923 6.951651 8.091666 9.956959 10.230986 11.059973 11.185464 2.559908 1.850900 0.000000 4.416164 4.066318 2.261841 2.262413 1.093095 3.487501 5.769868 6.171406 7.799463 7.058991 7.720618 6.078872 6.885500 8.897447 8.760348 9.779786 9.717290 2.557384 3.154415 2.581626 0.000000 3.977277 2.743406 2.254645 2.244293 1.093052 2.731717 5.019508 5.346676 7.178194 6.468678 6.879921 4.949134 5.798032 8.448278 7.945876 9.300641 9.074716 3.146125 2.527702 3.154478 1.850425 0.000000 2.058983 3.734294 4.386440 5.607386 5.758924 3.263907 1.101185 2.175755 4.085013 2.659712 4.899758 3.463987 4.621528 5.041344 6.304716 6.385117 6.928057 4.369011 5.679907 6.245370 6.474404 5.925691 0.000000 2.122505 2.391640 3.985544 4.942220 5.099928 2.547110 1.104101 2.176562 4.584076 3.368993 4.883338 2.749594 4.105810 5.838371 6.295061 7.026409 7.222522 4.418947 4.728176 5.784922 6.012188 4.998234 1.814740 0.000000 3.546120 5.325232 5.766969 7.229558 6.935947 4.803524 2.740703 2.166478 2.184885 1.097932 3.473595 3.449193 3.930889 2.735712 4.665630 4.126357 4.922354 5.560531 7.502476 7.884350 7.421463 7.024927 2.421433 3.680405 0.000000 3.271469 2.539327 4.404578 5.370689 4.847334 3.117863 2.737356 2.185459 3.947142 3.431575 3.460593 1.095352 2.170217 5.381539 4.678697 6.200290 5.905810 5.043046 5.221927 6.409255 5.655436 4.285611 3.786832 2.566172 4.340208 0.000000 5.315350 4.931679 6.403691 7.459951 6.574563 5.347841 4.715365 3.455291 3.472890 3.929552 2.186156 2.163425 1.096599 4.666633 2.739729 4.925002 4.130323 6.896953 7.446997 8.482735 7.129689 5.897263 5.585373 4.826558 5.027482 2.507149 0.000000 5.876539 7.513310 7.889527 9.410153 8.866705 7.038491 5.146467 4.132863 2.186932 2.738727 3.475266 4.924256 4.665767 1.096792 3.936723 2.168380 3.451061 7.610601 9.767139 10.064452 9.186591 8.879698 4.917578 6.020592 2.505579 5.999635 5.621338 0.000000 7.088299 7.241650 8.366533 9.588732 8.585652 7.422159 6.423387 4.935047 3.474827 4.664931 2.185922 4.128376 2.740726 3.936595 1.096665 3.451235 2.168690 8.635509 9.725838 10.540214 8.950098 8.015603 7.041492 6.786875 5.620627 4.843435 2.510486 5.033386 0.000000 7.920313 9.219253 9.721285 11.225415 10.441016 8.892518 7.202762 5.908569 3.455528 4.672103 3.947036 6.198200 5.381960 2.165868 3.438970 1.095516 2.190400 9.523488 11.586346 11.950388 10.672819 10.292892 7.188630 7.975907 4.833465 7.278346 6.002751 2.501877 4.348265 0.000000 8.401107 9.110506 9.918739 11.300999 10.323514 9.047268 7.697974 6.208528 3.947370 5.380444 3.455099 5.901338 4.674639 3.438838 2.166156 2.190344 1.095591 9.950620 11.569411 12.153782 10.572442 9.933031 8.022398 8.277641 5.999951 6.835360 4.838399 4.347954 2.502612 2.512192 0.000000 C15H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,15,14,12,13,4,5,10,7,8,11,3,9,6,2,1/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:31OO1CCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s1;s7;;s8s9;s9;s8;s11s12;s9;s11;s14;s15s16;s3;s4;s4;s5;s5;s7;s7;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2710951 0.1940320 0.1868003 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7453 LenP2D= 24490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.88D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.207413658767 -729.183757830008 0.023655828759 -729.341607464419 -0.157849634411 -729.010750628372 0.330856836047 -729.449439261992 -0.438688633620 -729.473322444814 -0.023883182822 -729.474486342185 -0.001163897371 -729.474542005497 -0.000055663311 -729.474549524865 -0.000007519368 -729.474554021776 -0.000004496911 -729.474553993704 0.000000028072 -729.474554316771 -0.000000323068 -729.474554460567 -0.000000143796 -729.474554473769 -0.000000013202 -729.474554474484 -0.000000000715 -729.474554474570 -0.000000000086 -729.474554474617 -0.000000000047 -729.474554475 17 7.258208928406e+02 -3.845300173858e+03 1.316761990130e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024009. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 5.37D+02 1.40D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 1.07D+02 1.88D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 5.38D-01 8.95D-02. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 1.93D-04 1.52D-03. 66 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 2.76D-08 2.33D-05. 7 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 2.98D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 1.16D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 447 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.551 -1.818 153.937 -26.755 -11.595 109.015 437.911 -6.568 329.584 -84.475 -51.758 203.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1642.100S 2017-09-22T13:18:08.000+02:00 -18.80217 -18.75519 -10.02615 -9.95596 -9.92628 -9.91963 -9.91916 -9.91886 -9.91416 -9.91395 -9.91056 -9.91023 -9.90996 -9.90936 -9.90879 -9.90755 -9.90473 -1.00005 -0.92399 -0.79793 -0.79448 -0.75364 -0.70795 -0.69359 -0.66029 -0.64276 -0.59116 -0.56488 -0.54722 -0.54247 -0.54134 -0.49203 -0.47476 -0.46439 -0.45771 -0.44444 -0.43353 -0.40642 -0.40344 -0.40121 -0.39413 -0.37755 -0.37188 -0.36564 -0.35755 -0.35049 -0.34646 -0.33082 -0.32667 -0.30759 -0.30405 -0.29211 -0.28736 -0.27579 -0.26399 -0.25889 -0.25258 -0.22950 -0.22164 -0.19783 -0.07405 -0.04992 -0.04353 -0.01349 0.03015 0.07588 0.08598 0.09305 0.09722 0.10292 0.10666 0.10995 0.11135 0.11540 0.12058 0.12971 0.13129 0.13772 0.15190 0.16152 0.16894 0.18542 0.19773 0.20523 0.20684 0.21554 0.21890 0.22523 0.23927 0.23999 0.24586 0.25423 0.26363 0.26695 0.27109 0.27964 0.28145 0.28466 0.28664 0.29593 0.30102 0.31594 0.32008 0.33292 0.33903 0.34852 0.35404 0.35637 0.36585 0.36937 0.37059 0.37310 0.37724 0.38498 0.39461 0.39830 0.40213 0.41173 0.41420 0.41981 0.42574 0.43225 0.43835 0.44019 0.45539 0.46395 0.46605 0.48062 0.49767 0.49950 0.52693 0.54963 0.55568 0.56683 0.58010 0.58826 0.62752 0.63994 0.64739 0.68029 0.69929 0.72356 0.73104 0.75352 0.76759 0.78808 0.80768 0.81978 0.83566 0.83984 0.88118 0.90396 0.92088 0.92301 0.93120 0.95125 0.96128 0.97802 0.97827 1.00541 1.03090 1.05279 1.05515 1.09443 1.11185 1.11446 1.13546 1.14339 1.16022 1.18091 1.22052 1.23127 1.25746 1.26554 1.29151 1.31729 1.37605 1.43823 1.46897 1.69639 1.76372 22.27048 22.34792 22.46388 22.52046 22.54027 22.56701 22.58200 22.59970 22.61641 22.62670 22.68090 22.69042 22.74407 22.76316 22.79129 41.52065 41.55854 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.257727 -0.276207 -0.326705 -0.470074 -0.466659 0.314963 -0.494870 0.494573 0.367786 -0.603952 0.384197 -0.375390 -0.423714 -0.415421 -0.407902 -0.243292 -0.239482 0.270290 0.261118 0.248177 0.246956 0.260384 0.225206 0.240589 0.241082 0.274453 0.237138 0.238387 0.239253 0.228552 0.228292 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.257727 -0.276207 -0.056415 0.039221 0.040681 0.314963 -0.029075 0.494573 0.367786 -0.362870 0.384197 -0.100937 -0.186576 -0.177034 -0.168649 -0.014740 -0.011190 0.00000 -1.37119604e-01 -2.32377542e-01 5.39980579e-01 2.55551456e+02 -1.81849421e+00 1.53936910e+02 -2.67545735e+01 -1.15951163e+01 1.09014870e+02 0.0003 0.0006 0.0007 3.8161 4.1544 10.8849 19.1850 36.8135 48.1396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1004 36.8111 48.1160 76.9151 109.9815 154.0796 184.6568 194.8146 228.6826 274.4877 300.0885 324.6327 388.8418 403.2898 436.8099 471.7647 484.2492 514.0848 563.8781 621.2642 622.8771 660.3043 698.3782 729.2796 757.8437 761.2693 766.9395 788.3946 804.3420 807.3165 833.8705 845.7826 881.1028 881.9229 889.1352 919.0913 944.3383 948.9181 964.8163 989.2086 994.4286 1006.7824 1024.1382 1046.0138 1082.5785 1087.1234 1099.1131 1121.6852 1127.9000 1162.7573 1172.6728 1177.6538 1187.5521 1199.2955 1231.2632 1239.3580 1268.2296 1276.3430 1341.1683 1361.9436 1384.7769 1411.7859 1426.5525 1429.5693 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